N-ethyl-3-methyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-4-(1,3-thiazol-2-yldiazenyl)aniline

C18H23N6S+ — CID 87432848

IUPACN-ethyl-3-methyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-4-(1,3-thiazol-2-yldiazenyl)aniline
SMILESCCN(CCn1cc[n+](C)c1)c1ccc(/N=N/c2nccs2)c(C)c1
InChIInChI=1S/C18H23N6S/c1-4-24(11-10-23-9-8-22(3)14-23)16-5-6-17(15(2)13-16)20-21-18-19-7-12-25-18/h5-9,12-14H,4,10-11H2,1-3H3/q+1/b21-20+
InChIKeyMLYUGTFOQNNKCU-QZQOTICOSA-N
MW355.49 g/mol
LogP4.02
Rot. Bonds7

About N-ethyl-3-methyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-4-(1,3-thiazol-2-yldiazenyl)aniline

N-ethyl-3-methyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-4-(1,3-thiazol-2-yldiazenyl)aniline (PubChem CID 87432848) has the molecular formula C18H23N6S+ and a molecular weight of 355.49 g/mol. Its IUPAC name is N-ethyl-3-methyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-4-(1,3-thiazol-2-yldiazenyl)aniline.

Molecular Properties

Compound NameN-ethyl-3-methyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-4-(1,3-thiazol-2-yldiazenyl)aniline
PubChem CID87432848
Molecular FormulaC18H23N6S+
Molecular Weight355.49 g/mol
Exact Mass355.17
IUPAC NameN-ethyl-3-methyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-4-(1,3-thiazol-2-yldiazenyl)aniline
SMILESCCN(CCn1cc[n+](C)c1)c1ccc(/N=N/c2nccs2)c(C)c1
InChIInChI=1S/C18H23N6S/c1-4-24(11-10-23-9-8-22(3)14-23)16-5-6-17(15(2)13-16)20-21-18-19-7-12-25-18/h5-9,12-14H,4,10-11H2,1-3H3/q+1/b21-20+
InChIKeyMLYUGTFOQNNKCU-QZQOTICOSA-N
XLogP4.02
TPSA49.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-methyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-4-(1,3-thiazol-2-yldiazenyl)aniline?
The IUPAC name of N-ethyl-3-methyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-4-(1,3-thiazol-2-yldiazenyl)aniline (CID 87432848) is N-ethyl-3-methyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-4-(1,3-thiazol-2-yldiazenyl)aniline.
What is the SMILES notation for N-ethyl-3-methyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-4-(1,3-thiazol-2-yldiazenyl)aniline?
The canonical SMILES for N-ethyl-3-methyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-4-(1,3-thiazol-2-yldiazenyl)aniline is CCN(CCn1cc[n+](C)c1)c1ccc(/N=N/c2nccs2)c(C)c1.
What is the InChIKey of N-ethyl-3-methyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-4-(1,3-thiazol-2-yldiazenyl)aniline?
The InChIKey is MLYUGTFOQNNKCU-QZQOTICOSA-N. The full InChI is InChI=1S/C18H23N6S/c1-4-24(11-10-23-9-8-22(3)14-23)16-5-6-17(15(2)13-16)20-21-18-19-7-12-25-18/h5-9,12-14H,4,10-11H2,1-3H3/q+1/b21-20+.
What are the key properties of N-ethyl-3-methyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-4-(1,3-thiazol-2-yldiazenyl)aniline?
N-ethyl-3-methyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-4-(1,3-thiazol-2-yldiazenyl)aniline has a molecular weight of 355.49 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-methyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-4-(1,3-thiazol-2-yldiazenyl)aniline is sourced from PubChem (CID 87432848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).